CONFLIST HLI        HLIBK HLI01 HLI-1 

NATOM    HLIBK      6
NATOM    HLI01      11
NATOM    HLI-1      10

IATOM    HLIBK  N   0
IATOM    HLIBK  H   1
IATOM    HLIBK  CA  2
IATOM    HLIBK  HA  3
IATOM    HLIBK  C   4
IATOM    HLIBK  O   5
IATOM    HLI01  CB  0
IATOM    HLI01 1HB  1
IATOM    HLI01 2HB  2
IATOM    HLI01  CG  3
IATOM    HLI01  ND1 4
IATOM    HLI01  HD1 5
IATOM    HLI01  CE1 6
IATOM    HLI01  HE1 7
IATOM    HLI01  NE2 8
IATOM    HLI01  CD2 9
IATOM    HLI01  HD2 10
IATOM    HLI-1  CB  0
IATOM    HLI-1 1HB  1
IATOM    HLI-1 2HB  2
IATOM    HLI-1  CG  3
IATOM    HLI-1  ND1 4
IATOM    HLI-1  CE1 5
IATOM    HLI-1  HE1 6
IATOM    HLI-1  NE2 7
IATOM    HLI-1  CD2 8
IATOM    HLI-1  HD2 9

ATOMNAME HLIBK    0  N  
ATOMNAME HLIBK    1  H  
ATOMNAME HLIBK    2  CA 
ATOMNAME HLIBK    3  HA 
ATOMNAME HLIBK    4  C  
ATOMNAME HLIBK    5  O  
ATOMNAME HLI01    0  CB 
ATOMNAME HLI01    1 1HB 
ATOMNAME HLI01    2 2HB 
ATOMNAME HLI01    3  CG 
ATOMNAME HLI01    4  ND1
ATOMNAME HLI01    5  HD1
ATOMNAME HLI01    6  CE1
ATOMNAME HLI01    7  HE1
ATOMNAME HLI01    8  NE2
ATOMNAME HLI01    9  CD2
ATOMNAME HLI01   10  HD2
ATOMNAME HLI-1    0  CB 
ATOMNAME HLI-1    1 1HB 
ATOMNAME HLI-1    2 2HB 
ATOMNAME HLI-1    3  CG 
ATOMNAME HLI-1    4  ND1
ATOMNAME HLI-1    5  CE1
ATOMNAME HLI-1    6  HE1
ATOMNAME HLI-1    7  NE2
ATOMNAME HLI-1    8  CD2
ATOMNAME HLI-1    9  HD2

#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
# NE2 as ligand, ND1 with H
PROTON   HLI01      0
PKA      HLI01      0.0
ELECTRON HLI01      0
EM       HLI01      0.0
RXN      HLI01      -3.9

# NE2 as ligand, ND1 loses a proton
PROTON   HLI-1      -1
PKA      HLI-1      14.4
ELECTRON HLI-1      0
EM       HLI-1      0.0
RXN      HLI-1      -12.8 # 1/2 of existing value

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  HLIBK  N   sp2       -1    C   0     CA  0     H
CONNECT  HLIBK  H   s         0     N
CONNECT  HLIBK  CA  sp3       0     N   0     C   0     CB  0     HA
CONNECT  HLIBK  HA  s         0     CA
CONNECT  HLIBK  C   sp2       0     CA  0     O   1     N
CONNECT  HLIBK  O   sp2       0     C

CONNECT  HLI01  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  HLI01 1HB  s         0     CB
CONNECT  HLI01 2HB  s         0     CB
CONNECT  HLI01  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HLI01  ND1 sp2       0     CG  0     CE1 0     HD1
CONNECT  HLI01  HD1 s         0     ND1
CONNECT  HLI01  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HLI01  HE1 s         0     CE1
CONNECT  HLI01  NE2 sp2       0     CE1 0     CD2 LIG  CU
CONNECT  HLI01  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HLI01  HD2 s         0     CD2

CONNECT  HLI-1  CB  sp3       0     CA  0     CG  0    1HB  0    2HB
CONNECT  HLI-1 1HB  s         0     CB
CONNECT  HLI-1 2HB  s         0     CB
CONNECT  HLI-1  CG  sp2       0     CB  0     ND1 0     CD2
CONNECT  HLI-1  ND1 sp2       0     CG  0     CE1
CONNECT  HLI-1  CE1 sp2       0     ND1 0     NE2 0     HE1
CONNECT  HLI-1  HE1 s         0     CE1
CONNECT  HLI-1  NE2 sp2       0     CE1 LIG  CU
CONNECT  HLI-1  CD2 sp2       0     NE2 0     CG  0     HD2
CONNECT  HLI-1  HD2 s         0     CD2

#3.Atom Parameters: Partial Charges and Radii
# Radii from "Bondi, J.Phys.Chem., 68, 441, 1964."
RADIUS   HLI    N   1.50
RADIUS   HLI    H   1.00
RADIUS   HLI    CA  2.00
RADIUS   HLI    HA  0.00
RADIUS   HLI    C   1.70
RADIUS   HLI    O   1.40
RADIUS   HLI    CB  2.00
RADIUS   HLI   1HB  0.00
RADIUS   HLI   2HB  0.00
RADIUS   HLI    CG  1.70
RADIUS   HLI    ND1 1.50
RADIUS   HLI    HD1 1.00
RADIUS   HLI    CE1 1.70
RADIUS   HLI    HE1 1.00
RADIUS   HLI    NE2 1.50
RADIUS   HLI    CD2 1.70
RADIUS   HLI    HD2 1.00

CHARGE   HLIBK  N    -0.350
CHARGE   HLIBK  H     0.250
CHARGE   HLIBK  CA    0.100
CHARGE   HLIBK  C     0.550
CHARGE   HLIBK  O    -0.550

CHARGE   HLI01  CB    0.125
CHARGE   HLI01  CG    0.155
CHARGE   HLI01  NE2  -0.560
CHARGE   HLI01  CE1   0.155
CHARGE   HLI01  HE1   0.125
CHARGE   HLI01  ND1  -0.400
CHARGE   HLI01  HD1   0.400
CHARGE   HLI01  CD2  -0.125
CHARGE   HLI01  HD2   0.125

CHARGE   HLI-1  CB   -0.272
CHARGE   HLI-1  CG    0.548
CHARGE   HLI-1  ND1  -0.917
CHARGE   HLI-1  CE1   0.282
CHARGE   HLI-1  HE1  -0.003
CHARGE   HLI-1  NE2  -0.917
CHARGE   HLI-1  CD2   0.282
CHARGE   HLI-1  HD2  -0.003
